An intricately designed modeling of concrete carbonation utilizing reactive molecular dynamics and micromechanics

JH Bae and T Kil and T Yun and B Yang, CONSTRUCTION AND BUILDING MATERIALS, 489, 142297 (2025).

DOI: 10.1016/j.conbuildmat.2025.142297

The present study proposes an advanced intricately designed modeling of concrete carbonation utilizing reactive molecular dynamics (RMD) and micromechanics. Calcium carbonate precipitation rates, derived from RMD simulations of tobermorite and portlandite carbonation, are incorporated into an ensemble volume-averaging micromechanical model that accounts for multi-level homogenization of hydration and carbonation products, as well as interfacial transition zones (ITZs), using modified Eshelby's tensors. A series of numerical investigations have been conducted to evaluate the effects of key parameters, including the calcium carbonate precipitation rate, hydrate type, ITZ modulus, and size of aggregates, on the effective elastic properties of carbonated concrete. The proposed model is then implemented into a finite element software ABAQUS to solve boundary value problems of carbonated concrete structures, with model predictions validated against experimentally obtained stress-strain results. It is confirmed that carbonation enhances mechanical performance, with fully carbonated concrete exhibiting increased stiffness and up to 10 % higher peak stress compared to noncarbonated concrete.

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